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Casopitant

CAT: 0013-GTR19241019-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241019-03Size:100 mg
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Description
Casopitant (GW679769) is an orally bioavailable neurokinin-1 (NK1) receptor antagonist investigated for the prevention of chemotherapy-induced (CINV) and postoperative nausea and vomiting (PONV) . Its efficacy has been studied in both in vitro receptor binding assays and in vivo animal models of emesis.
CAS Number
414910-27-3
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Smiles
C (N ([C@H] (C) C1=CC (C (F) (F) F) =CC (C (F) (F) F) =C1) C) (=O) N2[C@H] (C[C@H] (CC2) N3CCN (C (C) =O) CC3) C4=C (C) C=C (F) C=C4
Molecular Formula
C30H35F7N4O2
Molecular Weight
616.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Casopitant

Casopitant is a member of piperidines.

CAS Number414910-27-3
PubChem CID9917021
IUPAC Name(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
Molecular FormulaC30H35F7N4O2
Molecular Weight616.6
XLogP5.3
Topological Polar Surface Area47.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count43
Formal Charge0
Complexity949
SMILES
CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C
InChI
InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
InChIKey
XGGTZCKQRWXCHW-WMTVXVAQSA-N
Chemical Structure
2D Structure
2D structure of Casopitant
CAS: 414910-27-3
CID: 9917021
Formula: C30H35F7N4O2
MW: 616.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.6
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass616.26482351
Monoisotopic Mass616.26482351
Topological Polar Surface Area47.1 Ų
Heavy Atom Count43
Formal Charge0
Complexity949
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-14405Casopitant
HY-14405B-01(R) -Casopitant
sc-214670Casopitant mesylate
HY-14405A-01Casopitant (mesylate)
MBS5815094(R)-Casopitant
MBS387614-01GW679769 (Casopitant)
A13103-50GW679769 (Casopitant) 50mg
A13103-25GW679769 (Casopitant) 25mg
A13103-10GW679769 (Casopitant) 10mg
A13103-5GW679769 (Casopitant) 5mg

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